N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-2-methyl-N-[(1S)-1-phenylethyl]benzamide

C28H27ClN2O3S — CID 93160300

IUPACN-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-2-methyl-N-[(1S)-1-phenylethyl]benzamide
SMILESCc1ccccc1C(=O)N(Cc1cc(Cl)ccc1OCc1nc(CO)cs1)[C@@H](C)c1ccccc1
InChIInChI=1S/C28H27ClN2O3S/c1-19-8-6-7-11-25(19)28(33)31(20(2)21-9-4-3-5-10-21)15-22-14-23(29)12-13-26(22)34-17-27-30-24(16-32)18-35-27/h3-14,18,20,32H,15-17H2,1-2H3/t20-/m0/s1
InChIKeyYEWVZGNCURRMLU-FQEVSTJZSA-N
MW507.06 g/mol
LogP6.58
Rot. Bonds9

About N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-2-methyl-N-[(1S)-1-phenylethyl]benzamide

N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-2-methyl-N-[(1S)-1-phenylethyl]benzamide (PubChem CID 93160300) has the molecular formula C28H27ClN2O3S and a molecular weight of 507.06 g/mol. Its IUPAC name is N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-2-methyl-N-[(1S)-1-phenylethyl]benzamide.

Molecular Properties

Compound NameN-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-2-methyl-N-[(1S)-1-phenylethyl]benzamide
PubChem CID93160300
Molecular FormulaC28H27ClN2O3S
Molecular Weight507.06 g/mol
Exact Mass506.14
IUPAC NameN-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-2-methyl-N-[(1S)-1-phenylethyl]benzamide
SMILESCc1ccccc1C(=O)N(Cc1cc(Cl)ccc1OCc1nc(CO)cs1)[C@@H](C)c1ccccc1
InChIInChI=1S/C28H27ClN2O3S/c1-19-8-6-7-11-25(19)28(33)31(20(2)21-9-4-3-5-10-21)15-22-14-23(29)12-13-26(22)34-17-27-30-24(16-32)18-35-27/h3-14,18,20,32H,15-17H2,1-2H3/t20-/m0/s1
InChIKeyYEWVZGNCURRMLU-FQEVSTJZSA-N
XLogP6.58
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.06
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-2-fluoro-N-(1-phenylethyl)benzamide
CID 46006494
N-butan-2-yl-N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-4-methylbenzamide
CID 46006483
N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-4-methyl-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 93160304
N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-N-propan-2-ylfuran-2-carboxamide
CID 42836750
N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-2-methyl-N-propan-2-ylbenzamide
CID 46008365
3-bromo-N-[(2S)-butan-2-yl]-N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]benzamide
CID 93160283
N-butan-2-yl-2-methyl-N-[[2-[(2-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 46009415
N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-2-methyl-N-(pyridin-3-ylmethyl)propanamide
CID 42836776
N-butan-2-yl-2-methyl-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 46008111
2-methyl-N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-propan-2-ylbenzamide
CID 46009300
N-[(2S)-butan-2-yl]-4-chloro-N-[[2-[(2-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 93165916
N-(1,3-benzodioxol-5-ylmethyl)-N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-4-methylbenzamide
CID 46006504

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-2-methyl-N-[(1S)-1-phenylethyl]benzamide?
The IUPAC name of N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-2-methyl-N-[(1S)-1-phenylethyl]benzamide (CID 93160300) is N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-2-methyl-N-[(1S)-1-phenylethyl]benzamide.
What is the SMILES notation for N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-2-methyl-N-[(1S)-1-phenylethyl]benzamide?
The canonical SMILES for N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-2-methyl-N-[(1S)-1-phenylethyl]benzamide is Cc1ccccc1C(=O)N(Cc1cc(Cl)ccc1OCc1nc(CO)cs1)[C@@H](C)c1ccccc1.
What is the InChIKey of N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-2-methyl-N-[(1S)-1-phenylethyl]benzamide?
The InChIKey is YEWVZGNCURRMLU-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H27ClN2O3S/c1-19-8-6-7-11-25(19)28(33)31(20(2)21-9-4-3-5-10-21)15-22-14-23(29)12-13-26(22)34-17-27-30-24(16-32)18-35-27/h3-14,18,20,32H,15-17H2,1-2H3/t20-/m0/s1.
What are the key properties of N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-2-methyl-N-[(1S)-1-phenylethyl]benzamide?
N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-2-methyl-N-[(1S)-1-phenylethyl]benzamide has a molecular weight of 507.06 g/mol, XLogP of 6.58, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-2-methyl-N-[(1S)-1-phenylethyl]benzamide is sourced from PubChem (CID 93160300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).